The structural, electrical, optical, mechanical, chemical, phononic, and photocatalytic properties of AScS 2 (A = K, Rb) compounds were examined in this work using firstprinciples computations. Both compounds have a bandgap value of approximately 1.8 eV, indicating that they are semiconductors based on calculations of electronic band structure and density of states. Chemical bonding reveals that the ionic bond is due to the local interactions of the p−p hybridization of K/Rb−3p 6 and S− 3p 4 , and the ionic bond is relative to the local interactions of the p−d hybridization of Sc−3d 1 and S−3p 4 . The absorption of light for AScS 2 (A = K, Rb) was calculated in the visible range, and the high absorption (α(ω) = 50 × 10 4 /cm) of these materials could make them potential candidates for their use in solar cell applications as well. Mechanical and phononic properties have been discussed through calculated elastic constants and phonon band structures to verify their stability. To further understand the potential of AScS 2 in photocatalytic applications, it is clear that both materials show good responses for the oxidization of water but fail to reduce water. Thus, our study provides essential insights into the electronic, chemical and photocatalytic behavior of these compounds, establishing a foundation for their efficient utilization in sustainable energy technologies.